Search results for: DIMER LI2

Search results for: DIMER LI2

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Potential energy curves of LiCs dimer
Open Research Data
open access
- T. Kilich
This data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
Quasirelativistic potential energy curves of NaRb dimer
Open Research Data
open access
- M. Wiatr
- P. Jasik
- T. Kilich
- J. Sienkiewicz
- H. Stoll
This data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research Data
open access
This data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
Near-Infrared III Nanophosphorswith Cr3+Ni2+ Energy Transfer for Bioimaging
Open Research Data
open access
In the biomedical field, the use of fluorescence imaging in the second near-infrared (NIR-II) region is growing rapidly because it imparts the advantages of reduced autofluorescence and low photon scattering. The advantage of reduced scattering is that it increases penetration depth in vivo and improves imaging clarity. Herein, this work uses mesoporous...
Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
Anomalous anisotropy of deuterium-grown boron-doped diamond and the role of boron-tetramers in the Mott-Insulator transition
Open Research Data
open access
- M. Sobaszek
- S. Kwon
- M. Winiarski
- B. Rutkowski
- J. Ryl
- D. Wang
- X. Li
- M. Bockrath
- W. Goddard III
We show anisotropy in the superconductivity for boron-doped diamond thin films prepared with Microwave Plasma Assisted Chemical Vapor Deposition using deuterium-rich plasma. This anomalous phase transition is linked with the emergence of boson quantum entanglement states behaving as a bosonic insulating state. Here, we show that the superconducting...
Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research Data
open access
- T. Kilich
This dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources
Open Research Data
open access
In modern technology devices, an energy-saving miniature near-infrared (NIR) light source plays a critical role in non-destructive, non-invasive sensing applications and further advancement of technology. This dataset reports the broadband NIR luminescence of Cr3+ clusters for designing phosphor-converted NIR light-emitting diodes as an alternative...
Unraveling Luminescent Energy Transfer Pathways: Futuristic Approach of Miniature Shortwave Infrared Light-Emitting Diode Design
Open Research Data
open access
- M. Kamiński
- S. Mahlik
- M. Grzegorczyk
Phosphor-converted shortwave infrared phosphor light-emitting diodes (pc-SWIR LEDs, 900–1700 nm) are promising next-generation portable light sources for spectroscopy, security, optical communication, and medical applications. A typical design strategy involves energy transfer from Cr3+ to Ni2+, and thus, energy transfer from Cr3+–Cr3+ pairs to Ni2+...
Raman spectra of CPMH and CPMD
Open Research Data
open access
- X. Chen
- J. Li
These data contains Raman spectra of CPMH and CPMD. Raman scattering was measured with a RenishawmicroRaman spectrometer (785 nm). Sample abbreviations (CPMH, CPMD) are in agreement with the markings used in the linked publication.
The results of the nitrogen adsorption/desorption measurements of CPMD and CPMH
Open Research Data
open access
- X. Chen
- J. Li
The results of the nitrogen adsorption/desorption measurements of CPMD and CPMH. The adsorption/desorption isothermswere carried out at 77 K using a Quantachrome Autosorb-1C-MS instrument. Sample abbreviations (CPMD, CPMH) are in agreement with the markings used in the linked publication.
XRD (X-ray Diffraction) patterns of PMH, PMD and simulated MIL-53(Al)
Open Research Data
open access
- X. Chen
- J. Li
These data contain XRD (X-ray Diffraction) patterns of PMH, PMD and simulated MIL-53(Al). The results were recorded by a Philipsdiffractometer using Cu Ka radiation. Sample abbreviations (PMH, PMD, MIL-53(Al)) are in agreement with the markings used in the linked publication.
XPS (X-ray photoelectron spectroscopy) survey spectra of CPMD and CPMH
Open Research Data
open access
- X. Chen
- J. Li
XPS (X-ray photoelectron spectroscopy) survey spectra of CPMD and CPMH. XPS spectra were obtained using Al Kɑ (hv=1486.6 eV) radiation with a Prevac system equipped with a Scienta SES 2002 electron energy analyzer operating at constant transmission energy (Ep=50 eV). Sample abbreviations (CPMD, CPMH) are in agreement with the markings used in the linked...
Electrochemical studies of Boron-Doped Diamond enriched Laser Induced Graphene structures
Open Research Data
open access
- S. Deshmukh
- P. Jakóbczyk
- M. Ficek
- J. Ryl
- d. Geng
- R. Bogdanowicz
This dataset contains electrochemical studies aimed to evaluate the capability of the utilization of laser-induced graphene (LIG) with incorporated boron-doped diamond nanowall (BDNW) hybrid nanostructures for microsupercapacitors. Selected results from this dataset were published in Advanced Functional Materials journal: https://doi.org/10.1002/adfm.202206097
Tagged images with LEGO bricks part 2
Open Research Data
version 2.1 open access
- T. Boiński
- S. Zaraziński
- series: LEGO
The data set conatins tagged images conatining LEGO bricks used for traning LEGO bricks detecting network. The images contain random number of the same LEGO bricks on white background. Only the whole bricks are labeled.
Tagged images with LEGO bricks
Open Research Data
version 1.1 open access
- K. Zawora
- S. Zaraziński
- B. Śledź
- B. Łobacz
- T. Boiński
- series: LEGO
The data set conatins tagged images conatining LEGO bricks used for traning LEGO bricks detecting network. The dataset contains two types of images:
The luminescence study of Sr0.98Li2.5 + zAl1.5 – zO3 + 2zN1 – 2z:0.02Eu coumpounds.
Open Research Data
open access
Eu2+-doped UCr4C4-type oxynitride phosphors are emerging innovative materials to replace oxide and nitride phosphors for high-end light-emitting devices. A series of Sr0.98Li2.5 + zAl1.5 – zO3 + 2zN1 – 2z:0.02Eu phosphors were synthesized by collaborators from the National Taiwan University by precursor engineering, and these products showed an unexpected...
Parameter values for topological chaos in the reduced Chialvo model
Open Research Data
open access
The following dataset is connected with a map-based neuron model introduced by D. Chialvo (Chaos, Solitons & Fractals, 5 (3-4) 1995). The reduced version of this model is a one dimensional discrete system which describes the evolution of the membrane voltage when the value of the second variable, the recovery variable, is fixed. We have recently...

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